NP-MRD: Showing NP-Card for methyl neochebulinate (NP0039544)

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Record Information

Version

2.0

Created at

2021-06-20 21:56:44 UTC

Updated at

2021-06-30 00:12:56 UTC

NP-MRD ID

NP0039544

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl neochebulinate

Provided By

JEOL Database JEOL Logo

Description

(3S)-4-{[(2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3S,4S)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]butanoic acid belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. methyl neochebulinate is found in Terminalia bellerica, Terminalia chebula and Terminalia horrida. methyl neochebulinate was first documented in 2010 (Pfundstein, B., et al.). Based on a literature review very few articles have been published on (3S)-4-{[(2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3S,4S)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]butanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123563D          

106111  0  0  0  0            999 V2000
   -1.3860   -3.0666   -6.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -3.0972   -4.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -2.0275   -4.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.0958   -4.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -2.1538   -2.7331 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2867   -1.2482   -2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    0.0773   -2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710    0.8885   -1.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    0.4775   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    1.8454   -2.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    2.2383   -2.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    3.5514   -2.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    1.2872   -2.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344    1.6720   -2.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -0.0653   -2.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.9748   -2.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -0.4963   -2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -1.9635   -2.1243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1890   -2.5695   -0.6801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6233   -2.6393   -0.1289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5522   -3.5594   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716   -3.5172   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -4.5367   -1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -1.8639    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -0.6858    0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -2.6888    1.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -2.0857    2.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7352   -3.1448    3.0550 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4777   -4.0298    2.0443 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2028   -3.2396    1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -3.5018   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -4.2315   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -2.8146   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -3.4373   -2.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -2.8176   -3.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -3.4234   -4.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -1.5868   -2.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619   -0.9955   -3.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -0.9553   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    0.2742   -1.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -1.5652   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -2.5634    3.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -1.2806    4.4896 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7936   -0.2721    3.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.9775    4.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    1.3091    5.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    1.8848    3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    1.5824    1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    2.4285    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    2.1494   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    3.5713    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    4.4013    0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    3.8862    2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    5.0125    2.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    3.0531    3.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -1.1891    4.7911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5373   -2.2076    5.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -1.3683    3.4992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3401   -0.0415    3.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    0.1258    2.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -0.7157    2.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    1.4726    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    1.7726    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    3.0033    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3839    3.3416    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    3.9283    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    5.1284    0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    3.6331    1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    4.5382    1.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    2.4127    1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -3.9667   -6.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -3.0705   -6.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -2.1919   -6.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -3.1629   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.5787   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155    4.1005   -2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822    2.6466   -2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642   -0.4480   -2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -2.5329   -2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -3.5905   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -3.0074    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715   -1.6411   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719   -5.0574   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -1.3636    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -3.8200    3.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -4.7211    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -4.6352    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -4.3978   -2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616   -2.8014   -4.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184   -0.1565   -3.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    0.7806   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.0823    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -1.2009    5.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659    0.6920    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    1.6616   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366    3.9899   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064    5.4294    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    3.3034    4.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -0.2253    5.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -2.0298    6.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -1.9513    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8199    1.0369    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730    2.5650    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747    5.1172   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    5.3386    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    2.2051    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 63 64  2  0  0  0  0
  3  2  1  0  0  0  0
 64 66  1  0  0  0  0
 17 18  1  0  0  0  0
 66 68  2  0  0  0  0
  2  1  1  0  0  0  0
 68 70  1  0  0  0  0
 70 62  2  0  0  0  0
 18  5  1  0  0  0  0
 64 65  1  0  0  0  0
  5  6  1  0  0  0  0
 66 67  1  0  0  0  0
 37 39  1  0  0  0  0
 68 69  1  0  0  0  0
  6  7  1  0  0  0  0
 39 41  2  0  0  0  0
 47 48  2  0  0  0  0
  9 17  2  0  0  0  0
 48 49  1  0  0  0  0
 41 33  1  0  0  0  0
 49 51  2  0  0  0  0
 18 19  1  0  0  0  0
 51 53  1  0  0  0  0
 33 34  2  0  0  0  0
 53 55  2  0  0  0  0
 55 47  1  0  0  0  0
 10 11  2  0  0  0  0
 47 45  1  0  0  0  0
 34 35  1  0  0  0  0
 45 46  2  0  0  0  0
 35 37  2  0  0  0  0
 49 50  1  0  0  0  0
 15 16  1  0  0  0  0
 51 52  1  0  0  0  0
 33 31  1  0  0  0  0
 53 54  1  0  0  0  0
  9 10  1  0  0  0  0
 31 32  2  0  0  0  0
 13 14  1  0  0  0  0
 31 30  1  0  0  0  0
 11 13  1  0  0  0  0
 37 38  1  0  0  0  0
 11 12  1  0  0  0  0
 35 36  1  0  0  0  0
 39 40  1  0  0  0  0
 43 56  1  0  0  0  0
 56 58  1  0  0  0  0
 58 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
 27 26  1  0  0  0  0
 58 59  1  0  0  0  0
 56 57  1  0  0  0  0
 29 30  1  0  0  0  0
 44 45  1  0  0  0  0
  7  8  2  0  0  0  0
 26 24  1  0  0  0  0
 13 15  2  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 59 60  1  0  0  0  0
 19 20  1  0  0  0  0
  5  3  1  0  0  0  0
 20 21  1  0  0  0  0
 60 61  2  0  0  0  0
 21 23  1  0  0  0  0
 15 17  1  0  0  0  0
 21 22  2  0  0  0  0
 60 62  1  0  0  0  0
 18 79  1  6  0  0  0
  3  4  2  0  0  0  0
  5 74  1  6  0  0  0
 62 63  1  0  0  0  0
 19 80  1  6  0  0  0
 43 44  1  0  0  0  0
 28 29  1  0  0  0  0
 10 75  1  0  0  0  0
 16 78  1  0  0  0  0
 14 77  1  0  0  0  0
 12 76  1  0  0  0  0
  1 71  1  0  0  0  0
  1 72  1  0  0  0  0
  1 73  1  0  0  0  0
 41 92  1  0  0  0  0
 34 88  1  0  0  0  0
 38 90  1  0  0  0  0
 36 89  1  0  0  0  0
 40 91  1  0  0  0  0
 63102  1  0  0  0  0
 70106  1  0  0  0  0
 65103  1  0  0  0  0
 67104  1  0  0  0  0
 69105  1  0  0  0  0
 48 94  1  0  0  0  0
 55 98  1  0  0  0  0
 50 95  1  0  0  0  0
 52 96  1  0  0  0  0
 54 97  1  0  0  0  0
 43 93  1  1  0  0  0
 27 84  1  6  0  0  0
 58101  1  1  0  0  0
 56 99  1  1  0  0  0
 57100  1  0  0  0  0
 29 86  1  0  0  0  0
 29 87  1  0  0  0  0
 28 85  1  1  0  0  0
 20 81  1  0  0  0  0
 20 82  1  0  0  0  0
 23 83  1  0  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   -1.3860   -3.0666   -6.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -3.0972   -4.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -2.0275   -4.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.0958   -4.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -2.1538   -2.7331 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2867   -1.2482   -2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    0.0773   -2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710    0.8885   -1.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    0.4775   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    1.8454   -2.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    2.2383   -2.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    3.5514   -2.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    1.2872   -2.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344    1.6720   -2.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -0.0653   -2.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.9748   -2.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -0.4963   -2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -1.9635   -2.1243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1890   -2.5695   -0.6801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6233   -2.6393   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -3.5594   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716   -3.5172   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -4.5367   -1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -1.8639    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -0.6858    0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -2.6888    1.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -2.0857    2.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7352   -3.1448    3.0550 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123563D          

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M  END
> <DATABASE_ID>
NP0039544

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(C(=O)O[C@]1([H])[C@]([H])(O[C@@]([H])(OC(=O)C2=C([H])C(O[H])=C(O[H])C(O[H])=C2[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C1=C([H])C(O[H])=C(O[H])C(O[H])=C1[H])C([H])([H])OC(=O)C1=C([H])C(O[H])=C(O[H])C(O[H])=C1[H])[C@@]1([H])C2=C(C([H])=C(O[H])C(O[H])=C2O[H])C(=O)O[C@]1([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H36O28/c1-64-41(63)34-26(25-14(39(61)68-34)8-22(49)30(55)31(25)56)15(9-24(50)51)40(62)67-33-23(10-65-36(58)11-2-16(43)27(52)17(44)3-11)66-42(70-38(60)13-6-20(47)29(54)21(48)7-13)32(57)35(33)69-37(59)12-4-18(45)28(53)19(46)5-12/h2-8,15,23,26,32-35,42-49,52-57H,9-10H2,1H3,(H,50,51)/t15-,23+,26-,32+,33+,34-,35+,42-/m0/s1

> <INCHI_KEY>
KKDZPMDDYIYZJK-BOITVKKFSA-N

> <FORMULA>
C42H36O28

> <MOLECULAR_WEIGHT>
988.722

> <EXACT_MASS>
988.139310519

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
86.15273555217254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-4-{[(2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3S,4S)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]butanoic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.3841054356666658

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.4703806926843175

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2710942494662603

> <JCHEM_PKA_STRONGEST_BASIC>
-5.549137490046069

> <JCHEM_POLAR_SURFACE_AREA>
467.3200000000001

> <JCHEM_REFRACTIVITY>
219.2388

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-4-{[(2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3S,4S)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   -1.3860   -3.0666   -6.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -3.0972   -4.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -2.0275   -4.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.0958   -4.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -2.1538   -2.7331 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2867   -1.2482   -2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    0.0773   -2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710    0.8885   -1.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    0.4775   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    1.8454   -2.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    2.2383   -2.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    3.5514   -2.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    1.2872   -2.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344    1.6720   -2.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -0.0653   -2.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.9748   -2.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -0.4963   -2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -1.9635   -2.1243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1890   -2.5695   -0.6801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6233   -2.6393   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -3.5594   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716   -3.5172   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -4.5367   -1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -1.8639    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -0.6858    0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -2.6888    1.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -2.0857    2.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7352   -3.1448    3.0550 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4777   -4.0298    2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   -3.2396    1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -3.5018   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -4.2315   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -2.8146   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -3.4373   -2.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -2.8176   -3.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -3.4234   -4.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -1.5868   -2.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619   -0.9955   -3.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -0.9553   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    0.2742   -1.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -1.5652   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -2.5634    3.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -1.2806    4.4896 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7936   -0.2721    3.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.9775    4.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    1.3091    5.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    1.8848    3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    1.5824    1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    2.4285    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    2.1494   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    3.5713    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    4.4013    0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    3.8862    2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    5.0125    2.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    3.0531    3.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -1.1891    4.7911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5373   -2.2076    5.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -1.3683    3.4992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3401   -0.0415    3.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    0.1258    2.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -0.7157    2.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    1.4726    1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    1.7726    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    3.0033    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3839    3.3416    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681    3.9283    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352    5.1284    0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    3.6331    1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    4.5382    1.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    2.4127    1.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -3.9667   -6.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -3.0705   -6.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -2.1919   -6.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003   -3.1629   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    2.5787   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155    4.1005   -2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822    2.6466   -2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642   -0.4480   -2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -2.5329   -2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872   -3.5905   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -3.0074    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715   -1.6411   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719   -5.0574   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -1.3636    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -3.8200    3.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -4.7211    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -4.6352    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -4.3978   -2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616   -2.8014   -4.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184   -0.1565   -3.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    0.7806   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.0823    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -1.2009    5.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659    0.6920    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    1.6616   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366    3.9899   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064    5.4294    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    3.3034    4.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -0.2253    5.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631   -2.0298    6.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -1.9513    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8199    1.0369    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730    2.5650    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747    5.1172   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    5.3386    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    2.2051    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0
 63 64  2  0
  3  2  1  0
 64 66  1  0
 17 18  1  0
 66 68  2  0
  2  1  1  0
 68 70  1  0
 70 62  2  0
 18  5  1  0
 64 65  1  0
  5  6  1  0
 66 67  1  0
 37 39  1  0
 68 69  1  0
  6  7  1  0
 39 41  2  0
 47 48  2  0
  9 17  2  0
 48 49  1  0
 41 33  1  0
 49 51  2  0
 18 19  1  0
 51 53  1  0
 33 34  2  0
 53 55  2  0
 55 47  1  0
 10 11  2  0
 47 45  1  0
 34 35  1  0
 45 46  2  0
 35 37  2  0
 49 50  1  0
 15 16  1  0
 51 52  1  0
 33 31  1  0
 53 54  1  0
  9 10  1  0
 31 32  2  0
 13 14  1  0
 31 30  1  0
 11 13  1  0
 37 38  1  0
 11 12  1  0
 35 36  1  0
 39 40  1  0
 43 56  1  0
 56 58  1  0
 58 27  1  0
 27 28  1  0
 28 42  1  0
 42 43  1  0
 27 26  1  0
 58 59  1  0
 56 57  1  0
 29 30  1  0
 44 45  1  0
  7  8  2  0
 26 24  1  0
 13 15  2  0
 24 25  2  0
 24 19  1  0
 59 60  1  0
 19 20  1  0
  5  3  1  0
 20 21  1  0
 60 61  2  0
 21 23  1  0
 15 17  1  0
 21 22  2  0
 60 62  1  0
 18 79  1  6
  3  4  2  0
  5 74  1  6
 62 63  1  0
 19 80  1  6
 43 44  1  0
 28 29  1  0
 10 75  1  0
 16 78  1  0
 14 77  1  0
 12 76  1  0
  1 71  1  0
  1 72  1  0
  1 73  1  0
 41 92  1  0
 34 88  1  0
 38 90  1  0
 36 89  1  0
 40 91  1  0
 63102  1  0
 70106  1  0
 65103  1  0
 67104  1  0
 69105  1  0
 48 94  1  0
 55 98  1  0
 50 95  1  0
 52 96  1  0
 54 97  1  0
 43 93  1  1
 27 84  1  6
 58101  1  1
 56 99  1  1
 57100  1  0
 29 86  1  0
 29 87  1  0
 28 85  1  1
 20 81  1  0
 20 82  1  0
 23 83  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.386  -3.067  -6.244  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.331  -3.097  -4.817  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.692  -2.027  -4.263  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.209  -1.096  -4.894  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.670  -2.154  -2.733  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.287  -1.248  -2.153  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.012   0.077  -2.054  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.871   0.889  -1.723  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.406   0.478  -2.268  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.701   1.845  -2.400  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.020   2.238  -2.575  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.378   3.551  -2.698  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.031   1.287  -2.622  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.334   1.672  -2.790  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.739  -0.065  -2.484  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.753  -0.975  -2.566  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.429  -0.496  -2.281  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.074  -1.964  -2.124  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.189  -2.570  -0.680  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.623  -2.639  -0.129  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.552  -3.559  -0.872  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.772  -3.517  -0.835  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.932  -4.537  -1.556  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.353  -1.864   0.368  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.031  -0.686   0.318  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.023  -2.689   1.404  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.159  -2.086   2.395  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.735  -3.145   3.055  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.478  -4.030   2.044  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.203  -3.240   1.078  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.924  -3.502  -0.221  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.038  -4.231  -0.638  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.882  -2.815  -1.118  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.182  -3.437  -2.341  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.052  -2.818  -3.223  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.351  -3.423  -4.408  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.610  -1.587  -2.910  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.462  -0.996  -3.803  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.294  -0.955  -1.711  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.848   0.274  -1.488  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.440  -1.565  -0.797  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.712  -2.563   3.940  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.362  -1.281   4.490  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.794  -0.272   3.567  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.902   0.978   4.067  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.656   1.309   5.213  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.422   1.885   3.013  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.294   1.582   1.643  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.874   2.429   0.706  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.854   2.149  -0.632  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.551   3.571   1.116  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.136   4.401   0.198  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.642   3.886   2.465  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.303   5.013   2.861  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.082   3.053   3.422  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.153  -1.189   4.791  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.537  -2.208   5.731  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.976  -1.368   3.499  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.340  -0.042   3.038  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.604   0.126   2.579  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.488  -0.716   2.590  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.777   1.473   1.972  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.020   1.773   1.385  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.205   3.003   0.766  0.00  0.00           C+0
HETATM   65  O   UNK     0      -5.384   3.342   0.162  0.00  0.00           O+0
HETATM   66  C   UNK     0      -3.168   3.928   0.724  0.00  0.00           C+0
HETATM   67  O   UNK     0      -3.335   5.128   0.087  0.00  0.00           O+0
HETATM   68  C   UNK     0      -1.942   3.633   1.304  0.00  0.00           C+0
HETATM   69  O   UNK     0      -0.923   4.538   1.255  0.00  0.00           O+0
HETATM   70  C   UNK     0      -1.735   2.413   1.932  0.00  0.00           C+0
HETATM   71  H   UNK     0      -1.907  -3.967  -6.582  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.376  -3.071  -6.666  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.948  -2.192  -6.586  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.300  -3.163  -2.525  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.900   2.579  -2.363  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.615   4.101  -2.434  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.282   2.647  -2.889  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.564  -0.448  -2.723  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.763  -2.533  -2.761  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.787  -3.591  -0.745  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.606  -3.007   0.905  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.072  -1.641  -0.099  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.672  -5.057  -1.937  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.493  -1.364   1.890  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.118  -3.820   3.662  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.771  -4.721   1.573  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.227  -4.635   2.567  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.745  -4.398  -2.601  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.962  -2.801  -4.855  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.718  -0.157  -3.365  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.256   0.781  -0.896  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.200  -1.082   0.144  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.940  -1.201   5.418  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.766   0.692   1.315  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.023   1.662  -0.862  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.937   3.990  -0.668  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.606   5.429   2.029  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.176   3.303   4.476  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.399  -0.225   5.249  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.063  -2.030   6.564  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.878  -1.951   3.724  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.820   1.037   1.411  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.973   2.565   0.187  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.275   5.117  -0.195  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.310   5.339   0.847  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.766   2.205   2.372  0.00  0.00           H+0
CONECT    1    2   71   72   73                                             
CONECT    2    3    1                                                       
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5   18    6    3   74                                             
CONECT    6    5    7                                                       
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9    7   17   10                                                  
CONECT   10   11    9   75                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11   76                                                       
CONECT   13   14   11   15                                                  
CONECT   14   13   77                                                       
CONECT   15   16   13   17                                                  
CONECT   16   15   78                                                       
CONECT   17   18    9   15                                                  
CONECT   18   17    5   19   79                                             
CONECT   19   18   24   20   80                                             
CONECT   20   19   21   81   82                                             
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   83                                                       
CONECT   24   26   25   19                                                  
CONECT   25   24                                                            
CONECT   26   27   24                                                       
CONECT   27   58   28   26   84                                             
CONECT   28   27   42   29   85                                             
CONECT   29   30   28   86   87                                             
CONECT   30   31   29                                                       
CONECT   31   33   32   30                                                  
CONECT   32   31                                                            
CONECT   33   41   34   31                                                  
CONECT   34   33   35   88                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35   89                                                       
CONECT   37   39   35   38                                                  
CONECT   38   37   90                                                       
CONECT   39   37   41   40                                                  
CONECT   40   39   91                                                       
CONECT   41   39   33   92                                                  
CONECT   42   28   43                                                       
CONECT   43   56   42   44   93                                             
CONECT   44   45   43                                                       
CONECT   45   47   46   44                                                  
CONECT   46   45                                                            
CONECT   47   48   55   45                                                  
CONECT   48   47   49   94                                                  
CONECT   49   48   51   50                                                  
CONECT   50   49   95                                                       
CONECT   51   49   53   52                                                  
CONECT   52   51   96                                                       
CONECT   53   51   55   54                                                  
CONECT   54   53   97                                                       
CONECT   55   53   47   98                                                  
CONECT   56   43   58   57   99                                             
CONECT   57   56  100                                                       
CONECT   58   56   27   59  101                                             
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   70   60   63                                                  
CONECT   63   64   62  102                                                  
CONECT   64   63   66   65                                                  
CONECT   65   64  103                                                       
CONECT   66   64   68   67                                                  
CONECT   67   66  104                                                       
CONECT   68   66   70   69                                                  
CONECT   69   68  105                                                       
CONECT   70   68   62  106                                                  
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    5                                                            
CONECT   75   10                                                            
CONECT   76   12                                                            
CONECT   77   14                                                            
CONECT   78   16                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   20                                                            
CONECT   83   23                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   34                                                            
CONECT   89   36                                                            
CONECT   90   38                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   43                                                            
CONECT   94   48                                                            
CONECT   95   50                                                            
CONECT   96   52                                                            
CONECT   97   54                                                            
CONECT   98   55                                                            
CONECT   99   56                                                            
CONECT  100   57                                                            
CONECT  101   58                                                            
CONECT  102   63                                                            
CONECT  103   65                                                            
CONECT  104   67                                                            
CONECT  105   69                                                            
CONECT  106   70                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  222    0
END

RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   -1.3860   -3.0666   -6.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -3.0972   -4.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -2.0275   -4.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.0958   -4.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -2.1538   -2.7331 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2867   -1.2482   -2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    0.0773   -2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710    0.8885   -1.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    0.4775   -2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    1.8454   -2.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    2.2383   -2.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    3.5514   -2.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    1.2872   -2.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344    1.6720   -2.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -0.0653   -2.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.9748   -2.5659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -0.4963   -2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -1.9635   -2.1243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1890   -2.5695   -0.6801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6233   -2.6393   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -3.5594   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716   -3.5172   -0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -4.5367   -1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -1.8639    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -0.6858    0.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -2.6888    1.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588   -2.0857    2.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7352   -3.1448    3.0550 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4777   -4.0298    2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   -3.2396    1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -3.5018   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -4.2315   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -2.8146   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -3.4373   -2.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -2.8176   -3.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -3.4234   -4.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -1.5868   -2.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619   -0.9955   -3.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -0.9553   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    0.2742   -1.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -1.5652   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -2.5634    3.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -1.2806    4.4896 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7936   -0.2721    3.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.9775    4.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    1.3091    5.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    1.8848    3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    1.5824    1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    2.4285    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    2.1494   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    3.5713    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    4.4013    0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    3.8862    2.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    5.0125    2.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    3.0531    3.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -1.1891    4.7911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5373   -2.2076    5.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -1.3683    3.4992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3401   -0.0415    3.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    0.1258    2.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0199    1.7726    1.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    3.0033    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6155    4.1005   -2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2822    2.6466   -2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7707   -4.7211    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -4.6352    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -4.3978   -2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616   -2.8014   -4.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184   -0.1565   -3.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    0.7806   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.0823    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -1.2009    5.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9366    3.9899   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064    5.4294    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    3.3034    4.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7659    2.2051    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(3S)-4-{[(2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3S,4S)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]butanoate	Generator

Chemical Formula

C₄₂H₃₆O₂₈

Average Mass

988.7220 Da

Monoisotopic Mass

988.13931 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@]([H])(C(=O)O[C@]1([H])[C@]([H])(O[C@@]([H])(OC(=O)C2=C([H])C(O[H])=C(O[H])C(O[H])=C2[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C1=C([H])C(O[H])=C(O[H])C(O[H])=C1[H])C([H])([H])OC(=O)C1=C([H])C(O[H])=C(O[H])C(O[H])=C1[H])[C@@]1([H])C2=C(C([H])=C(O[H])C(O[H])=C2O[H])C(=O)O[C@]1([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C42H36O28/c1-64-41(63)34-26(25-14(39(61)68-34)8-22(49)30(55)31(25)56)15(9-24(50)51)40(62)67-33-23(10-65-36(58)11-2-16(43)27(52)17(44)3-11)66-42(70-38(60)13-6-20(47)29(54)21(48)7-13)32(57)35(33)69-37(59)12-4-18(45)28(53)19(46)5-12/h2-8,15,23,26,32-35,42-49,52-57H,9-10H2,1H3,(H,50,51)/t15-,23+,26-,32+,33+,34-,35+,42-/m0/s1

InChI Key

KKDZPMDDYIYZJK-BOITVKKFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Terminalia bellirica	JEOL database	Pfundstein, B., et al, Phytochem. 71, 1132 (2010)
Terminalia chebula	JEOL database	Pfundstein, B., et al, Phytochem. 71, 1132 (2010)
Terminalia horrida	JEOL database	Pfundstein, B., et al, Phytochem. 71, 1132 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Benzoate ester
Benzopyran
Isochromane
2-benzopyran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Methyl ester
Lactone
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.98	ALOGPS
logP	2.38	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	467.32 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	219.24 m³·mol⁻¹	ChemAxon
Polarizability	86.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46894092

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pfundstein, B., et al. (2010). Pfundstein, B., et al, Phytochem. 71, 1132 (2010). Phytochem..

Showing NP-Card for methyl neochebulinate (NP0039544)

MOL for NP0039544 (methyl neochebulinate)

3D MOL for NP0039544 (methyl neochebulinate)

3D SDF for NP0039544 (methyl neochebulinate)

3D-SDF for NP0039544 (methyl neochebulinate)

PDB for NP0039544 (methyl neochebulinate)

3D PDB for NP0039544 (methyl neochebulinate)

SMILES for NP0039544 (methyl neochebulinate)

INCHI for NP0039544 (methyl neochebulinate)

Structure for NP0039544 (methyl neochebulinate)

3D Structure for NP0039544 (methyl neochebulinate)